methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylpropanoate

Systemtic Name: methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylpropanoate Openeye Name: methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]sulfanylpropanoate CAS Name: 3-[[4-(1-azepanylsulfonyl)-2-nitrophenyl]thio]propanoic acid methyl ester IUPAC Name: methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitrophenyl]sulfanylpropanoate Traditional Name: 3-[[4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]thio]propionic acid methyl ester Formula: C16H22N2O6S2 MolecularWeight: 402.48568

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)CCSC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-]

Isomeric SMILES

COC(=O)CCSC1=C(C=C(C=C1)S(=O)(=O)N2CCCCCC2)[N+](=O)[O-]

InChI

InChI=1S/C16H22N2O6S2/c1-24-16(19)8-11-25-15-7-6-13(12-14(15)18(20)21)26(22,23)17-9-4-2-3-5-10-17/h6-7,12H,2-5,8-11H2,1H3